The Role of Solvent Fluctuations in Hydrophobic Assembly

Abstract

We use a coarse grained solvent model to study the self assembly of two nano-scale hydrophobic particles in water. We show how solvent degrees of freedom are involved in the process. By using tools of transition path sampling, we elucidate the reaction coordinates describing the assembly. In accord with earlier expectations, we find that fluctuations of the liquid-vapor-like interface surrounding the solutes are significant, in this case leading to the formation of a vapor tunnel between the two solute particles. This tunnel accelerates assembly. While considering this specific model system, the approach we use illustrates a methodology that is broadly applicable.